#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000577
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The crystal structure of phosphophyllite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              812
_journal_page_last               817
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Fe H8 O12 P2 Zn2'
_chemical_name_mineral           Phosphophyllite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.14
_cell_angle_gamma                90
_cell_length_a                   10.378
_cell_length_b                   5.084
_cell_length_c                   10.553
_cell_formula_units_Z            2
_cell_volume                     476.564
_database_code_amcsd             0000588
_exptl_crystal_density_diffrn    3.126
_cod_original_formula_sum        'Fe Zn2 P2 O12 H8'
_cod_database_code               9000577
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 ?
Zn 0.50024 0.31002 0.35646 ?
P 0.68924 0.28707 0.19476 ?
O1 -0.00460 0.29580 0.13920 ?
O2 0.18030 0.28970 0.50300 ?
O3 0.85420 0.25820 0.31580 ?
O4 0.35260 0.07280 0.34200 ?
O5 0.66170 0.13230 0.05820 ?
O6 0.58600 0.15270 0.24450 ?
H1 -0.03000 0.27600 0.19500 0.02533
H2 0.05400 0.40300 0.17700 0.05573
H3 0.23100 0.35800 0.49100 0.10132
H4 0.21900 0.15400 0.54700 0.12665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000588
